We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal (T) invariant insulators. In 2D we use a gauge corresponding to hybrid Wannier functions that are maximally localized in one dimension. Although this gauge is not smoothly defined on the two torus, it respects the T symmetry of the system and allows for a definition of the Z(2) invariant in terms of time-reversal polarization. In 3D we apply the 2D approach to T-invariant planes. We illustrate the method with first-principles calculations on GeTe and on HgTe under [001] and [111] strain. Our approach differs from ones used previously for noncentrosymmetric materials and should be easier to implement in ab initio code packages.

Original languageEnglish
Article number235401
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number23
DOIs
StatePublished - 2 Jun 2011
Externally publishedYes

    Research areas

  • SPACE GAUSSIAN PSEUDOPOTENTIALS, HGTE QUANTUM-WELLS, SINGLE DIRAC CONE, WANNIER FUNCTIONS, ENERGY-BANDS, INSULATORS, PHASE, SURFACE, SOLIDS, BI2TE3

ID: 9471323